6-bromo-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid

C7H7BrO3 — CID 57347902

IUPAC6-bromo-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=CC=CC1(O)Br
InChIInChI=1S/C7H7BrO3/c8-7(11)4-2-1-3-5(7)6(9)10/h1-5,11H,(H,9,10)
InChIKeyIWJWHLRGMLXGPS-UHFFFAOYSA-N
MW219.03 g/mol
LogP0.90
Rot. Bonds1

About 6-bromo-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid

6-bromo-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 57347902) has the molecular formula C7H7BrO3 and a molecular weight of 219.03 g/mol. Its IUPAC name is 6-bromo-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-bromo-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid
PubChem CID57347902
Molecular FormulaC7H7BrO3
Molecular Weight219.03 g/mol
Exact Mass217.96
IUPAC Name6-bromo-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=CC=CC1(O)Br
InChIInChI=1S/C7H7BrO3/c8-7(11)4-2-1-3-5(7)6(9)10/h1-5,11H,(H,9,10)
InChIKeyIWJWHLRGMLXGPS-UHFFFAOYSA-N
XLogP0.90
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.03
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-bromo-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid (CID 57347902) is 6-bromo-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-bromo-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-bromo-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1C=CC=CC1(O)Br.
What is the InChIKey of 6-bromo-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is IWJWHLRGMLXGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrO3/c8-7(11)4-2-1-3-5(7)6(9)10/h1-5,11H,(H,9,10).
What are the key properties of 6-bromo-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid?
6-bromo-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 219.03 g/mol, XLogP of 0.90, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 57347902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).